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PUBCHEM-ZINC05819730

 MMsINC code: MMs03398839
Type: Neutral
Formula: C4H10O2
SMILES:   OC(O)CCC
InChI:   InChI=1/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.122 g/mol  logS: -0.11039  SlogP: 0.0972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154837  Sterimol/B1: 2.69287  Sterimol/B2: 2.91861  Sterimol/B3: 3.13624
  Sterimol/B4: 3.18238  Sterimol/L: 9.32438 
 
 Surface and Volume Properties
  Accessible surface: 269.385  Positive charged surface: 196.984  Negative charged surface: 72.4009  Volume: 97.75
  Hydrophobic surface: 146.223  Hydrophilic surface: 123.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.